BioLiP

PDB

BioLiP

PDB CCD ID:

YQK

Number of entries in BioLiP:

Chemical formula:

C19 H20 N3 O9 P

InChI:

InChI=1S/C19H20N3O9P/c1-10-16(23)12(11(7-20-10)9-31-32(28,29)30)8-21-15(17(24)25)6-19(27)13-4-2-3-5-14(13)22-18(19)26/h2-5,7-8,20,23,27H,6,9H2,1H3,(H,22,26)(H,24,25)(H2,28,29,30)/b12-8-,21-15+/t19-/m0/s1

InChIKey:

MNDDBLQWOZGYHE-LDSSDFKRSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=P(O)(O)OCC/1=CNC(C)=C(O)C\1=C\N=C(/CC1(O)c2ccccc2NC1=O)C(=O)O
CACTVS 3.385	CC1=C(O)C(=C\N=C(C[C@@]2(O)C(=O)Nc3ccccc23)C(O)=O)/C(=CN1)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7	CC1=C(C(=CN=C(CC2(c3ccccc3NC2=O)O)C(=O)O)C(=CN1)COP(=O)(O)O)O
OpenEye OEToolkits 2.0.7	CC1=C(/C(=C\N=C(/C[C@@]2(c3ccccc3NC2=O)O)\C(=O)O)/C(=CN1)COP(=O)(O)O)O
CACTVS 3.385	CC1=C(O)C(=CN=C(C[C]2(O)C(=O)Nc3ccccc23)C(O)=O)C(=CN1)CO[P](O)(O)=O

Name:

(2~{E})-2-[(~{Z})-[2-methyl-3-oxidanyl-5-[[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxymethyl]-1~{H}-pyridin-4-ylidene]methyl]imino-3-[(3~{S})-3-oxidanyl-2-oxidanylidene-1~{H}-indol-3-yl]propanoic acid

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).